CompChem-Database: details for selected entry

CHEMBL5192387_m2_s0_p0 (2534760)

FormulaC41H80N6O6P2
MW815.07
InChIKeyHCBRTMHDKMHZJD-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms55
Number_Rings6
Number_Bonds140
Rotat_Bonds30
Unbranched_Chain5
Chiral_Centers0
ONatoms12
HB_Donor4
HB_Acceptor2
OpenEye_HB_Donors8
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP5.31
logP9.0623
PSA201.24
MR224.286
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-403.88264
PM7_Total_Energy_ev-9361.23363
PM7_Electronic_Energy_ev-136957.74944
PM7_Dipole_Debye8.20053
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.849
PM7_LUMO_Energy_ev-0.136
PM7_COSMO_Area_square_ang680.72
PM7_COSMO_Volue_cubic_ang1084.97
PM7_Electron_Affinity_ev0.136
PM7_Ionization_Energy_ev8.849
PM7_Energy_Gap_ev8.713
PM7_Global_Hardness_ev4.3565
PM7_Global_Softness_ev0.2295420635831516
PM7_Chemical_Potential_ev-4.4925
PM7_Electronigativity_ev4.4925
PM7_Back_Donation_Energy_ev-1.089125
PM7_Electrophilicity_ev2.316372805004017
OPENEYE_Name~{N}'-[2-[1-adamantylmethoxy-[3-[1-adamantylmethoxy-[2-[bis(3-aminopropyl)amino]ethyl]phosphoryl]oxypropoxy]phosphoryl]ethyl]-~{N}'-(3-aminopropyl)propane-1,3-diamine
SMILESC1C2CC3CC1CC(C2)(C3)COP(=O)(CCN(CCCN)CCCN)OCCCOP(=O)(CCN(CCCN)CCCN)OCC45CC6CC(C4)CC(C6)C5
Canonical_SMILESNCCCN(CC[P@](=O)(OC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)OCCCO[P@@](=O)(OC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)CCN(CCCN)CCCN)CCCN
InChI1/C41H80N6O6P2/c42-6-1-10-46(11-2-7-43)14-18-54(48,52-32-40-26-34-20-35(27-40)22-36(21-34)28-40)50-16-5-17-51-55(49,19-15-47(12-3-8-44)13-4-9-45)53-33-41-29-37-23-38(30-41)25-39(24-37)31-41/h34-39H,1-33,42-45H2
InChI_3D1S/C41H80N6O6P2/c42-6-1-10-46(11-2-7-43)14-18-54(48,52-32-40-26-34-20-35(27-40)22-36(21-34)28-40)50-16-5-17-51-55(49,19-15-47(12-3-8-44)13-4-9-45)53-33-41-29-37-23-38(30-41)25-39(24-37)31-41/h34-39H,1-33,42-45H2/t34-,35+,36-,37-,38+,39-,40-,41-,54-,55-/m1/s1
AuxInfo1/0/N:23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,1,2,3,4,5,6,7,8,9,10,11,12,21,22,13,14,15,16,17,18,19,20,42,43,44,45,46,47,48,49,52,53,50,51,54,55/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21,22,23,24,25)(26,27,28,29,30,31)(32,33)(34,35,36,37,38,39)(40,41)(42,43,44,45)(46,47)(48,49)(50,51)(52,53)(54,55)/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1s2s7;s1s3s8;s2s3s9;s4s5s10;s4s6s11;s5s6s12;s7s8s9;s10s11s12;s19;s20;;;;;;s23;s24;s25;s26;s23;s24;s25;s26;;;s27;s27;s36;s37;s28;s29;s30;s31;s32s33s36;s34s35s37;;;s21;s22;s38;s39;s40d48s50s52;s41d49s51s53;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;/rC:;2.0572,-.0972,0;1.787,.5617,0;9.7432,10.4275,0;7.686,10.5247,0;7.9562,9.8658,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;8.6839,9.0039,0;8.9019,8.4679,0;6.9604,8.5389,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;8.6804,10.1302,0;8.8961,9.5243,0;6.9682,9.6208,0;1.7946,2.2928,0;7.9486,8.1347,0;1.8206,3.2925,0;7.9226,7.1351,0;-2.1711,3.6643,0;-2.081,7.1273,0;11.9143,6.7632,0;11.8242,3.3003,0;4.8716,5.2138,0;-2.6934,2.8116,0;-2.5583,8.006,0;12.4366,7.6159,0;12.3015,2.4215,0;-1.6487,4.5171,0;-1.6037,6.2485,0;11.3919,5.9105,0;11.3469,4.179,0;-.1267,5.3438,0;9.8699,5.0838,0;3.8719,5.2398,0;5.8713,5.1878,0;.873,5.3178,0;8.8702,5.1098,0;-3.2158,1.9589,0;-3.0356,8.8847,0;12.959,8.4687,0;12.7788,1.5428,0;-1.1264,5.3698,0;10.8696,5.0577,0;1.8986,6.2914,0;7.8446,4.1361,0;1.8466,4.2921,0;7.8966,6.1354,0;2.8723,5.2658,0;6.8709,5.1618,0;1.8726,5.2918,0;7.8706,5.1358,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;9.7778,10.9263,0;10.2015,10.2276,0;7.2659,10.796,0;7.9149,10.9693,0;7.6866,10.2869,0;8.2686,10.2562,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;9.1628,9.1477,0;8.958,8.5858,0;9.3986,8.5257,0;9.0139,7.9807,0;6.8313,8.0559,0;6.4649,8.6059,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;8.7066,10.6296,0;9.3615,9.3417,0;6.4967,9.7872,0;1.3208,3.3055,0;2.3204,3.2795,0;8.4224,7.1221,0;7.4228,7.1481,0;-2.5974,3.9255,0;-1.7447,3.4032,0;-1.6416,7.3659,0;-2.5204,6.8886,0;12.3406,6.502,0;11.4879,7.0244,0;11.3848,3.0616,0;12.2636,3.5389,0;4.8846,5.7136,0;4.8586,4.7139,0;-2.2671,2.5504,0;-3.1198,3.0728,0;-2.1189,8.2447,0;-2.9977,7.7673,0;12.0103,7.8771,0;12.863,7.3548,0;12.7409,2.6602,0;11.8621,2.1829,0;-2.0751,4.7782,0;-1.2224,4.2559,0;-1.1643,6.4872,0;-2.0431,6.0099,0;11.8183,5.6493,0;10.9656,6.1717,0;10.9075,3.9404,0;11.7862,4.4177,0;-.1397,4.844,0;-.1137,5.8436,0;9.8829,5.5836,0;9.8569,4.5839,0;3.8589,4.7399,0;3.8849,5.7396,0;5.8843,5.6876,0;5.8583,4.6879,0;.886,5.8176,0;.8599,4.818,0;8.8572,4.6099,0;8.8832,5.6096,0;-2.9771,1.5195,0;-3.7156,1.9719,0;-2.7744,9.3111,0;-3.5354,8.8977,0;12.7203,8.908,0;13.4588,8.4557,0;13.2786,1.5298,0;12.5176,1.1164,0;
DuplicatesCHEMBL5192387_m2_s0_p0;CHEMBL5222182_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192387_m2_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192387_m2_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192387_m2_s0_p0.sdf